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Ethyl 3-hydroxy-4-methoxy-2-methyl-3,4-diphenylbutanoate
O=C(OCC)C(C)C(O)(c1ccccc1)C(OC)c2ccccc2
InChI=1S/C20H24O4/c1-4-24-19(21)15(2)20(22,17-13-9-6-10-14-17)18(23-3)16-11-7-5-8-12-16/h5-15,18,22H,4H2,1-3H3
VRCSWIJRHPIYPN-UHFFFAOYSA-N
CSID:9820335, http://www.chemspider.com/Chemical-Structure.9820335.html (accessed 05:37, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.41 (Adapted Stein & Brown method) Melting Pt (deg C): 148.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-009 (Modified Grain method) Subcooled liquid VP: 9.15E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 71.95 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.075E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -10.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4903 Biowin2 (Non-Linear Model) : 0.7048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4369 (weeks-months) Biowin4 (Primary Survey Model) : 3.4495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2203 Biowin6 (MITI Non-Linear Model): 0.0859 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4470 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.22E-005 Pa (9.15E-008 mm Hg) Log Koa (Koawin est ): 13.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.246 Octanol/air (Koa) model: 4.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9748 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 470.8 Log Koc: 2.673 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.621 (BCF = 41.81) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.98E+008 hours (2.908E+007 days) Half-Life from Model Lake : 7.615E+009 hours (3.173E+008 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000135 4.35 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.78e+003 hr
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